Phytochemical profiling, in vitro biological activities, and in-silico molecular docking studies of Typha domingensis

Dilshad, Rizwana; Khan, Kashif-ur-Rehman; Ahmad, Saeed; Aati, Hanan Y.; Alqahtani, Jawaher; Sherif, Asmaa E.; Hussain, Musaddique; Ghalloo, Bilal Ahmad; Tahir, Humna; Basit, Abdul; Ahmed, Maqsood

doi:10.1016/j.arabjc.2022.104133

Cited by 30 publications

(17 citation statements)

References 73 publications

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“…Therefore, to assess the biological activities of the extract and fraction, a combination of bioinformatics simulation and in vitro study will be helpful. Docking is a method of molecular modeling used to foretell how proteins (enzymes) will interact with small molecules (binders or ligands) [ 77 ]. Therefore, a thorough comprehension of protein-ligand interactions is essential to comprehending biology at the molecular level.…”

Section: Discussionmentioning

confidence: 99%

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Metabolic Profiling by GC-MS, In Vitro Biological Potential, and In Silico Molecular Docking Studies of Verbena officinalis

et al. 2022

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Verbena officinalis L. is a traditionally important medicinal herb that has a rich source of bioactive phytoconstituents with biological benefits. The objective of this study was to assess the metabolic profile and in vitro biological potential of V. officinalis. The bioactive phytoconstituents were evaluated by preliminary phytochemical studies, estimation of polyphenolic contents, and gas chromatography-mass spectrometry (GC-MS) analysis of all fractions (crude methanolic, n-hexane, ethyl acetate, and n-butanol) of V. officinalis. The biological investigation was performed by different assays including antioxidant assays (DPPH, ABTS, CUPRAC, and FRAP), enzyme inhibition assays (urease and α-glucosidase), and hemolytic activity. The ethyl acetate extract had the maximum concentration of total phenolic and total flavonoid contents (394.30 ± 1.09 mg GAE·g−1 DE and 137.35 ± 0.94 mg QE·g−1 DE, respectively). Significant antioxidant potential was observed in all fractions by all four antioxidant methods. Maximum urease inhibitory activity in terms of IC50 value was shown by ethyl acetate fraction (10 ± 1.60 µg. mL−1) in comparison to standard hydroxy urea (9.8 ± 1.20 µg·mL−1). The n-hexane extract showed good α-glucosidase inhibitory efficacy (420 ± 20 µg·mL−1) as compared to other extract/fractions. Minimum hemolytic activity was found in crude methanolic fraction (6.5 ± 0.94%) in comparison to positive standard Triton X 100 (93.5 ± 0.48%). The GC-MS analysis of all extract/fractions of V. officinalis including crude methanolic, n-hexane, ethyl acetate, and n-butanol fractions, resulted in the identification of 24, 56, 25, and 9 bioactive compounds, respectively, with 80% quality index. Furthermore, the bioactive compounds identified by GC-MS were analyzed using in silico molecular docking studies to determine the binding affinity between ligands and enzymes (urease and α-glucosidase). In conclusion, V. officinalis possesses multiple therapeutical potentials, and further research is needed to explore its use in the treatment of chronic diseases.

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Section: Discussionmentioning

confidence: 99%

“…Each fraction was then concentrated by using a rotary evaporator, followed by a 45 °C oven dry extraction. All extracts are kept in the refrigerator in air-tight containers for future assessment [ 77 ].…”

Section: Methodsmentioning

confidence: 99%

Metabolic Profiling by GC-MS, In Vitro Biological Potential, and In Silico Molecular Docking Studies of Verbena officinalis

et al. 2022

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“…To transform 2D structures into 3D ones and minimize computational mistakes, the OPLS3 force field was used. At most five isomers were produced for each ligand when ionization states were applied with Epik at pH 7.00 (Dilshad et al 2022 ). To account for the flexibility of amino acid residues at the active binding site and prevent false-positive data from the bonding process, induced-fit docking (IFD) was selected (Dennington et al 2009 ).…”

Section: Methodsmentioning

confidence: 99%

Density functional theory and molecular docking study to lutein molecule for COVID-19 protease inhibitors

Kafi

Ayyash

2023

Appl Nanosci

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Since the beginning of the corona pandemic, numerous scientific projects have been conducted worldwide to investigate how the new virus can be combated. Researchers are developing various vaccines and drugs at full speed – with varying degrees of success. In this work, silico screening (molecular docking analysis) is performed on twenty natural compounds, which are expected to provide valuable lead molecules and medication to treat a new condition SARS-CoV-2. Our results indicate that out of the 20 compounds on the candidate list, lutein and Polydatin, natural components of fruits and vegetables (especially egg yolk and maize) have shown an excellent performance in our docking studies through a minimum binding energy of − 9.8 kcal/mol also − 7.4 kcal/mol, separately. This indicates their potential for the inhibitory molecular interactions against COVID-19. The main intent of the research is to analyse the protein components and investigate the molecules.

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“…The final temperature was set to 300 °C at 10 °C/min. The components were identified using their retention indices, and the mass spectrum was interpreted using the National Institute of Standards and Technology database (NIST) [ 85 ].…”

Section: Methodsmentioning

confidence: 99%

Phytochemical Profiling, In Vitro Biological Activities, and In-Silico Studies of Ficus vasta Forssk.: An Unexplored Plant

et al. 2022

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Ficus vasta Forssk. (Moraceae family) is an important medicinal plant that has not been previously investigated for its phytochemical and biological potential. Phytochemical screening, total bioactive content, and GCMS analysis were used to determine its phytoconstituents profile. Antioxidant, antibacterial, antifungal, anti-viral, cytotoxicity, thrombolytic, and enzyme inhibition activities were examined for biological evaluation. The plant extract exhibited the maximum total phenolic (89.47 ± 3.21 mg GAE/g) and total flavonoid contents (129.2 ± 4.14 mg QE/g), which may be related to the higher antioxidant potential of the extract. The extract showed strong α-amylase (IC50 5 ± 0.21 µg/mL) and α-glucosidase inhibition activity (IC50 5 ± 0.32 µg/mL). Significant results were observed in the case of antibacterial, antifungal, and anti-viral activities. The F. vasta extract inhibited the growth of HepG2 cells in a dose-dependent manner. The GCMS analysis of the extract provided the preliminary identification of 28 phytocompounds. In addition, the compounds identified by GCMS were subjected to in silico molecular docking analysis in order to identify any interactions between the compounds and enzymes (α-amylase and α-glucosidase). After that, the best-docked compounds were subjected to ADMET studies which provide information on pharmacokinetics, drug-likeness, physicochemical properties, and toxicity. The present study highlighted that the ethanol extract of F. vasta has antidiabetic, antimicrobial, anti-viral, and anti-cancer potentials that can be further explored for novel drug development.

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Phytochemical profiling, in vitro biological activities, and in-silico molecular docking studies of Typha domingensis

Cited by 30 publications

References 73 publications

Metabolic Profiling by GC-MS, In Vitro Biological Potential, and In Silico Molecular Docking Studies of Verbena officinalis

Metabolic Profiling by GC-MS, In Vitro Biological Potential, and In Silico Molecular Docking Studies of Verbena officinalis

Density functional theory and molecular docking study to lutein molecule for COVID-19 protease inhibitors

Phytochemical Profiling, In Vitro Biological Activities, and In-Silico Studies of Ficus vasta Forssk.: An Unexplored Plant

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